(2S)-4-(methylsulfanyl)-2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 220273
• Molecular Formular: C18H21N3O5S
• Molecular Mass: 391.44144
• Monoisotopic Mass: 391.12019179
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C18H21N3O5S/c1-27-8-6-14(18(24)25)20-16(22)10-26-11-4-5-13-12(9-11)17(23)21-7-2-3-15(21)19-13/h4-5,9,14H,2-3,6-8,10H2,1H3,(H,20,22)(H,24,25)/t14-/m0/s1
• InChIKey: LLILCGVEUZRWGI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-[2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164276183
• PubChem CID: 17572096

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3719833
• LogD (pH = 7.4): -2.722871
• Log P: -0.30704695
• Molar Refractivity: 102.1158 cm^3
• Polarizability: 38.2358 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 2.9568994

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds